2-[2-(4-ethenylphenyl)ethyl]-5-[4-(4-ethoxy-2,3-difluorophenyl)-2,3-difluorophenyl]oxane

C29H28F4O2 — CID 58535778

About 2-[2-(4-ethenylphenyl)ethyl]-5-[4-(4-ethoxy-2,3-difluorophenyl)-2,3-difluorophenyl]oxane

2-[2-(4-ethenylphenyl)ethyl]-5-[4-(4-ethoxy-2,3-difluorophenyl)-2,3-difluorophenyl]oxane (PubChem CID 58535778) has the molecular formula C29H28F4O2 and a molecular weight of 484.53 g/mol. Its IUPAC name is 2-[2-(4-ethenylphenyl)ethyl]-5-[4-(4-ethoxy-2,3-difluorophenyl)-2,3-difluorophenyl]oxane.

Molecular Properties

• Compound Name: 2-[2-(4-ethenylphenyl)ethyl]-5-[4-(4-ethoxy-2,3-difluorophenyl)-2,3-difluorophenyl]oxane
• PubChem CID: 58535778
• Molecular Formula: C29H28F4O2
• Molecular Weight: 484.53 g/mol
• Exact Mass: 484.20
• IUPAC Name: 2-[2-(4-ethenylphenyl)ethyl]-5-[4-(4-ethoxy-2,3-difluorophenyl)-2,3-difluorophenyl]oxane
• SMILES: C=Cc1ccc(CCC2CCC(c3ccc(-c4ccc(OCC)c(F)c4F)c(F)c3F)CO2)cc1
• InChI: InChI=1S/C29H28F4O2/c1-3-18-5-7-19(8-6-18)9-11-21-12-10-20(17-35-21)22-13-14-23(27(31)26(22)30)24-15-16-25(34-4-2)29(33)28(24)32/h3,5-8,13-16,20-21H,1,4,9-12,17H2,2H3
• InChIKey: LKQZKJJLFRRTOQ-UHFFFAOYSA-N
• XLogP: 7.85
• TPSA: 18.46 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	484.53
LogP ≤ 5	7.85
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-ethenylphenyl)ethyl]-5-[4-(4-ethoxy-2,3-difluorophenyl)-2,3-difluorophenyl]oxane?

The IUPAC name of 2-[2-(4-ethenylphenyl)ethyl]-5-[4-(4-ethoxy-2,3-difluorophenyl)-2,3-difluorophenyl]oxane (CID 58535778) is 2-[2-(4-ethenylphenyl)ethyl]-5-[4-(4-ethoxy-2,3-difluorophenyl)-2,3-difluorophenyl]oxane.

What is the SMILES notation for 2-[2-(4-ethenylphenyl)ethyl]-5-[4-(4-ethoxy-2,3-difluorophenyl)-2,3-difluorophenyl]oxane?

The canonical SMILES for 2-[2-(4-ethenylphenyl)ethyl]-5-[4-(4-ethoxy-2,3-difluorophenyl)-2,3-difluorophenyl]oxane is C=Cc1ccc(CCC2CCC(c3ccc(-c4ccc(OCC)c(F)c4F)c(F)c3F)CO2)cc1.

What is the InChIKey of 2-[2-(4-ethenylphenyl)ethyl]-5-[4-(4-ethoxy-2,3-difluorophenyl)-2,3-difluorophenyl]oxane?

The InChIKey is LKQZKJJLFRRTOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28F4O2/c1-3-18-5-7-19(8-6-18)9-11-21-12-10-20(17-35-21)22-13-14-23(27(31)26(22)30)24-15-16-25(34-4-2)29(33)28(24)32/h3,5-8,13-16,20-21H,1,4,9-12,17H2,2H3.

What are the key properties of 2-[2-(4-ethenylphenyl)ethyl]-5-[4-(4-ethoxy-2,3-difluorophenyl)-2,3-difluorophenyl]oxane?

2-[2-(4-ethenylphenyl)ethyl]-5-[4-(4-ethoxy-2,3-difluorophenyl)-2,3-difluorophenyl]oxane has a molecular weight of 484.53 g/mol, XLogP of 7.85, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-(4-ethenylphenyl)ethyl]-5-[4-(4-ethoxy-2,3-difluorophenyl)-2,3-difluorophenyl]oxane is sourced from PubChem (CID 58535778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).